FLPID: 0AP16011
FLP
LA-LB distance (d/Å):3.263
hydride affinity (ΔG°H−/eV) :-3.71
proton affinity (ΔG°H+/eV) :7.90
HOMO-LUMO Gap (ΔEg/eV):7.0
hardness of LA (η/eV):0.129
softness of LA (S/eV):3.884
CM5 charge of LA (e):0.305
CM5 charge of LB (e):-0.004
xyz coordinates: Download
FLP_H2
LA-LB distance (d/Å): 3.253
Electronic energy of H2 binding, ΔE = 15.9 kcal/mol
Ethalpy of H2 binding, ΔH° = 18.7 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 29.1 kcal/mol
xyz coordinates: Download
FLP_CO2
LA-LB distance (d/Å): 4.790
Electronic energy of H2 binding, ΔE = -45.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -43.6 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -31.1 kcal/mol
xyz coordinates: Download
FLP_H2O
LA-LB distance (d/Å): 3.321
Electronic energy of H2 binding, ΔE = -21.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -19.1 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -6.2 kcal/mol
xyz coordinates: Download
FLP_H2CO
LA-LB distance (d/Å): 3.332
Electronic energy of H2 binding, ΔE = -16.9 kcal/mol
Ethalpy of H2 binding, ΔH° = -14.3 kcal/mol
Gibbs free energy of H2 binding, ΔG° = 1.6 kcal/mol
xyz coordinates: Download
FLP_HCOOH
LA-LB distance (d/Å): 3.103
Electronic energy of H2 binding, ΔE = -27.1 kcal/mol
Ethalpy of H2 binding, ΔH° = -26.2 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -12.6 kcal/mol
xyz coordinates: Download
FLP_CH3OH
LA-LB distance (d/Å): 3.329
Electronic energy of H2 binding, ΔE = -19.3 kcal/mol
Ethalpy of H2 binding, ΔH° = -17.4 kcal/mol
Gibbs free energy of H2 binding, ΔG° = -2.5 kcal/mol
xyz coordinates: Download